Crystallography Open Database

Information card for entry 4106138

Preview

Coordinates	4106138.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H24.5 I Ir N2 O0.25
Calculated formula	C17 H22 I Ir N2
SMILES	[Ir]123(I)(=C4N(C)C5=C(N4C)cccc5)[CH]4CC[CH]1=[CH]2CC[CH]3=4
Title of publication	Iridium-Catalyzed Hydrogenation of N-Heterocyclic Compounds under Mild Conditions by an Outer-Sphere Pathway
Authors of publication	Graham E. Dobereiner; Ainara Nova; Nathan D. Schley; Nilay Hazari; Scott J. Miller; Odile Eisenstein; Robert H. Crabtree
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	7547 - 7562
a	36.914 ± 0.003 Å
b	36.914 ± 0.003 Å
c	7.7817 ± 0.0006 Å
α	90°
β	90°
γ	120°
Cell volume	9183.1 ± 1.3 Å³
Cell temperature	223.1 K
Ambient diffraction temperature	223 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for significantly intense reflections	0.029
Weighted residual factors for all reflections included in the refinement	0.0545
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4106138.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106138.cif
52929	2012-04-16	../uploads/cif-deposit/cod/cif Adding structures of 4106138 via cif-deposit CGI script.	4106138.cif